3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid

C30H29N3O7S — CID 69425608

IUPAC3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
SMILESCN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(S(N)(=O)=O)cc1)c1ccco1
InChIInChI=1S/C30H29N3O7S/c1-32(27-11-6-20-40-27)29(36)25-9-4-2-7-23(25)24-8-3-5-10-26(24)30(37)33(19-17-28(34)35)18-16-21-12-14-22(15-13-21)41(31,38)39/h2-15,20H,16-19H2,1H3,(H,34,35)(H2,31,38,39)
InChIKeyIIWIJGCFVNXJPD-UHFFFAOYSA-N
MW575.64 g/mol
LogP4.03
Rot. Bonds11

About 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid (PubChem CID 69425608) has the molecular formula C30H29N3O7S and a molecular weight of 575.64 g/mol. Its IUPAC name is 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
PubChem CID69425608
Molecular FormulaC30H29N3O7S
Molecular Weight575.64 g/mol
Exact Mass575.17
IUPAC Name3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
SMILESCN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(S(N)(=O)=O)cc1)c1ccco1
InChIInChI=1S/C30H29N3O7S/c1-32(27-11-6-20-40-27)29(36)25-9-4-2-7-23(25)24-8-3-5-10-26(24)30(37)33(19-17-28(34)35)18-16-21-12-14-22(15-13-21)41(31,38)39/h2-15,20H,16-19H2,1H3,(H,34,35)(H2,31,38,39)
InChIKeyIIWIJGCFVNXJPD-UHFFFAOYSA-N
XLogP4.03
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428929
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
CID 69429045
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69429042
3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69428460
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid
CID 69427732
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427533
2-[acetyl-[2-(4-sulfamoylphenyl)ethyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 113165276
3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428607
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428930
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69429255
3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69431412
3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426993

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid (CID 69425608) is 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid is CN(C(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(S(N)(=O)=O)cc1)c1ccco1.
What is the InChIKey of 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid?
The InChIKey is IIWIJGCFVNXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O7S/c1-32(27-11-6-20-40-27)29(36)25-9-4-2-7-23(25)24-8-3-5-10-26(24)30(37)33(19-17-28(34)35)18-16-21-12-14-22(15-13-21)41(31,38)39/h2-15,20H,16-19H2,1H3,(H,34,35)(H2,31,38,39).
What are the key properties of 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid?
3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid has a molecular weight of 575.64 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69425608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).